REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a6w_1_H DATA FIRST_RESID 301 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARYD DATA SEQUENCE YYGSSYFDYW GQGTTVTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 175.937 176.000 -0.105 0.000 1.003 301 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 301 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 302 V N 3.121 122.877 119.914 -0.264 0.000 2.572 302 V HA 0.266 4.384 4.120 -0.004 0.000 0.291 302 V C -0.255 175.641 176.094 -0.330 0.000 1.039 302 V CA 0.698 62.754 62.300 -0.406 0.000 1.055 302 V CB 1.064 32.235 31.823 -1.087 0.000 0.969 302 V HN 0.348 nan 8.190 nan 0.000 0.482 303 Q N 4.596 124.331 119.800 -0.108 0.000 2.289 303 Q HA 0.553 4.890 4.340 -0.004 0.000 0.270 303 Q C -1.845 174.186 176.000 0.052 0.000 1.038 303 Q CA -0.682 55.108 55.803 -0.021 0.000 0.812 303 Q CB 1.963 30.698 28.738 -0.005 0.000 1.300 303 Q HN 0.717 nan 8.270 nan 0.000 0.427 304 L N 2.922 124.190 121.223 0.075 0.000 2.294 304 L HA 0.581 4.918 4.340 -0.004 0.000 0.283 304 L C -0.167 176.742 176.870 0.065 0.000 1.015 304 L CA -0.544 54.347 54.840 0.085 0.000 0.831 304 L CB 1.371 43.486 42.059 0.094 0.000 1.217 304 L HN 0.718 nan 8.230 nan 0.000 0.420 305 Q N 3.441 123.263 119.800 0.036 0.000 2.290 305 Q HA 0.605 4.943 4.340 -0.004 0.000 0.259 305 Q C -0.740 175.280 176.000 0.033 0.000 0.941 305 Q CA -0.635 55.188 55.803 0.034 0.000 0.912 305 Q CB 1.808 30.556 28.738 0.016 0.000 1.244 305 Q HN 0.714 nan 8.270 nan 0.000 0.441 306 Q N 1.816 121.647 119.800 0.052 0.000 2.375 306 Q HA 0.525 4.863 4.340 -0.004 0.000 0.271 306 Q C -2.413 173.623 176.000 0.060 0.000 1.074 306 Q CA -2.023 53.820 55.803 0.066 0.000 0.808 306 Q CB 2.351 31.138 28.738 0.081 0.000 1.327 306 Q HN 0.568 nan 8.270 nan 0.000 0.441 307 P HA 0.003 nan 4.420 nan 0.000 0.269 307 P C 0.553 177.883 177.300 0.051 0.000 1.215 307 P CA 0.016 63.148 63.100 0.053 0.000 0.780 307 P CB 0.602 32.334 31.700 0.054 0.000 0.898 308 G N 0.806 109.632 108.800 0.042 0.000 2.418 308 G HA2 0.164 4.122 3.960 -0.004 0.000 0.217 308 G HA3 0.164 4.122 3.960 -0.004 0.000 0.217 308 G C 0.324 175.246 174.900 0.038 0.000 1.158 308 G CA 1.077 46.200 45.100 0.038 0.000 0.771 308 G HN 0.845 nan 8.290 nan 0.000 0.545 309 A N -1.670 121.174 122.820 0.040 0.000 2.601 309 A HA 0.696 5.013 4.320 -0.004 0.000 0.291 309 A C -1.725 175.882 177.584 0.038 0.000 1.075 309 A CA -0.614 51.447 52.037 0.041 0.000 0.671 309 A CB 1.361 20.382 19.000 0.035 0.000 1.277 309 A HN -0.008 nan 8.150 nan 0.000 0.417 310 E N 0.388 120.612 120.200 0.039 0.000 2.274 310 E HA 0.405 4.753 4.350 -0.004 0.000 0.269 310 E C -2.002 174.615 176.600 0.029 0.000 0.891 310 E CA -0.492 55.926 56.400 0.029 0.000 0.784 310 E CB 2.001 31.713 29.700 0.019 0.000 1.225 310 E HN 0.570 nan 8.360 nan 0.000 0.412 311 L N 4.795 126.031 121.223 0.022 0.000 2.295 311 L HA 0.447 4.785 4.340 -0.004 0.000 0.281 311 L C -0.864 176.015 176.870 0.015 0.000 1.018 311 L CA -0.712 54.141 54.840 0.021 0.000 0.841 311 L CB 1.048 43.119 42.059 0.020 0.000 1.218 311 L HN 0.301 nan 8.230 nan 0.000 0.424 312 V N 1.770 121.693 119.914 0.015 0.000 3.102 312 V HA 0.735 4.852 4.120 -0.004 0.000 0.312 312 V C -0.538 175.561 176.094 0.010 0.000 1.135 312 V CA -1.020 61.284 62.300 0.008 0.000 1.022 312 V CB 1.904 33.727 31.823 0.000 0.000 1.056 312 V HN 0.532 nan 8.190 nan 0.000 0.436 313 K N 1.534 121.937 120.400 0.005 0.000 2.118 313 K HA 0.554 4.872 4.320 -0.004 0.000 0.267 313 K C -2.777 173.826 176.600 0.004 0.000 0.991 313 K CA -2.396 53.894 56.287 0.005 0.000 0.916 313 K CB 0.853 33.354 32.500 0.001 0.000 1.041 313 K HN 0.529 nan 8.250 nan 0.000 0.455 314 P HA -0.012 nan 4.420 nan 0.000 0.262 314 P C 0.705 178.005 177.300 0.001 0.000 1.182 314 P CA 0.799 63.903 63.100 0.007 0.000 0.761 314 P CB 0.307 32.012 31.700 0.008 0.000 0.795 315 G N 1.361 110.161 108.800 -0.001 0.000 2.199 315 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.254 315 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.254 315 G C 0.530 175.423 174.900 -0.012 0.000 0.982 315 G CA 0.149 45.245 45.100 -0.007 0.000 0.632 315 G HN 0.849 nan 8.290 nan 0.000 0.529 316 A N -0.393 122.419 122.820 -0.012 0.000 2.275 316 A HA 0.866 5.184 4.320 -0.004 0.000 0.282 316 A C 0.701 178.268 177.584 -0.028 0.000 1.275 316 A CA 0.901 52.927 52.037 -0.019 0.000 0.842 316 A CB 0.647 19.638 19.000 -0.016 0.000 1.280 316 A HN 1.099 nan 8.150 nan 0.000 0.508 317 S N -1.883 113.795 115.700 -0.037 0.000 2.568 317 S HA 0.646 5.114 4.470 -0.004 0.000 0.293 317 S C -0.784 173.781 174.600 -0.059 0.000 1.089 317 S CA -0.125 58.044 58.200 -0.052 0.000 0.945 317 S CB 1.654 64.821 63.200 -0.055 0.000 1.077 317 S HN 1.522 nan 8.310 nan 0.000 0.485 318 V N 0.152 120.017 119.914 -0.082 0.000 2.876 318 V HA 0.740 4.858 4.120 -0.004 0.000 0.312 318 V C -0.994 175.034 176.094 -0.110 0.000 1.085 318 V CA -0.975 61.274 62.300 -0.085 0.000 0.945 318 V CB 1.829 33.595 31.823 -0.095 0.000 1.017 318 V HN 0.808 nan 8.190 nan 0.000 0.428 319 K N 3.372 123.725 120.400 -0.079 0.000 2.339 319 K HA 0.691 5.009 4.320 -0.004 0.000 0.264 319 K C -1.340 175.248 176.600 -0.020 0.000 0.986 319 K CA -0.689 55.559 56.287 -0.066 0.000 0.866 319 K CB 1.424 33.896 32.500 -0.046 0.000 1.103 319 K HN 0.851 nan 8.250 nan 0.000 0.441 320 L N 3.080 124.255 121.223 -0.080 0.000 2.325 320 L HA 0.411 4.749 4.340 -0.004 0.000 0.279 320 L C 0.075 177.017 176.870 0.121 0.000 1.054 320 L CA -0.710 54.119 54.840 -0.018 0.000 0.804 320 L CB 1.776 43.752 42.059 -0.139 0.000 1.200 320 L HN 0.723 nan 8.230 nan 0.000 0.436 321 S N 0.905 116.715 115.700 0.182 0.000 2.536 321 S HA 0.593 5.061 4.470 -0.004 0.000 0.298 321 S C -0.809 173.879 174.600 0.147 0.000 1.083 321 S CA -0.799 57.437 58.200 0.060 0.000 0.995 321 S CB 1.950 65.147 63.200 -0.005 0.000 1.058 321 S HN 0.717 nan 8.310 nan 0.000 0.488 322 c N 3.372 121.999 118.600 0.046 0.000 2.660 322 c HA 0.617 5.184 4.570 -0.004 0.000 0.336 322 c C -0.556 173.499 174.090 -0.060 0.000 1.058 322 c CA -0.533 55.809 56.329 0.020 0.000 1.368 322 c CB -0.393 42.089 42.510 -0.048 0.000 1.884 322 c HN 1.096 nan 8.230 nan 0.000 0.454 323 K N 4.445 124.804 120.400 -0.070 0.000 2.227 323 K HA 0.711 5.029 4.320 -0.004 0.000 0.280 323 K C -0.009 176.545 176.600 -0.075 0.000 1.041 323 K CA -0.067 56.145 56.287 -0.124 0.000 0.905 323 K CB 1.147 33.580 32.500 -0.111 0.000 1.068 323 K HN 0.838 nan 8.250 nan 0.000 0.470 324 A N 3.006 125.747 122.820 -0.132 0.000 2.301 324 A HA 0.511 4.829 4.320 -0.004 0.000 0.312 324 A C -0.735 176.758 177.584 -0.151 0.000 1.182 324 A CA -0.494 51.519 52.037 -0.040 0.000 0.826 324 A CB 0.705 19.733 19.000 0.047 0.000 1.134 324 A HN 0.805 nan 8.150 nan 0.000 0.501 325 S N 0.641 116.311 115.700 -0.051 0.000 2.564 325 S HA 0.743 5.210 4.470 -0.004 0.000 0.274 325 S C 0.328 174.937 174.600 0.015 0.000 1.124 325 S CA 0.055 58.205 58.200 -0.083 0.000 0.869 325 S CB 1.339 64.506 63.200 -0.056 0.000 1.105 325 S HN 2.575 nan 8.310 nan 0.000 0.472 326 G N 0.287 109.080 108.800 -0.011 0.000 2.141 326 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.231 326 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.231 326 G C -0.348 174.651 174.900 0.165 0.000 0.984 326 G CA 0.712 45.844 45.100 0.053 0.000 0.660 326 G HN 2.182 nan 8.290 nan 0.000 0.525 327 Y N -2.823 117.471 120.300 -0.009 0.000 2.741 327 Y HA 0.662 5.211 4.550 -0.002 0.000 0.339 327 Y C -0.150 175.827 175.900 0.128 0.000 1.226 327 Y CA -0.901 57.224 58.100 0.042 0.000 1.072 327 Y CB 0.239 38.676 38.460 -0.039 0.000 1.331 327 Y HN 0.189 nan 8.280 nan 0.000 0.453 328 T N 3.794 118.491 114.554 0.239 0.000 2.743 328 T HA 0.069 4.417 4.350 -0.004 0.000 0.290 328 T C 0.590 175.412 174.700 0.203 0.000 0.908 328 T CA -0.027 62.169 62.100 0.160 0.000 1.092 328 T CB -0.173 68.813 68.868 0.196 0.000 0.882 328 T HN 0.626 nan 8.240 nan 0.000 0.531 329 F N 4.027 123.861 119.950 -0.193 0.000 2.115 329 F HA -0.222 4.303 4.527 -0.002 0.000 0.300 329 F C 2.551 178.468 175.800 0.196 0.000 1.092 329 F CA 2.163 60.094 58.000 -0.116 0.000 1.245 329 F CB -0.644 38.267 39.000 -0.149 0.000 0.995 329 F HN 0.616 nan 8.300 nan 0.000 0.481 330 T N -3.609 111.030 114.554 0.141 0.000 3.118 330 T HA -0.012 4.335 4.350 -0.004 0.000 0.260 330 T C 1.837 176.638 174.700 0.168 0.000 1.139 330 T CA 1.002 63.142 62.100 0.066 0.000 1.085 330 T CB -0.439 68.489 68.868 0.100 0.000 0.934 330 T HN 0.197 nan 8.240 nan 0.000 0.518 331 S N 0.025 115.866 115.700 0.236 0.000 2.558 331 S HA 0.302 4.770 4.470 -0.004 0.000 0.217 331 S C -0.551 174.086 174.600 0.061 0.000 0.975 331 S CA -0.296 57.984 58.200 0.133 0.000 0.912 331 S CB -0.128 63.117 63.200 0.075 0.000 0.776 331 S HN 0.628 nan 8.310 nan 0.000 0.526 332 Y N -0.816 119.703 120.300 0.365 0.000 2.545 332 Y HA 0.481 5.029 4.550 -0.004 0.000 0.348 332 Y C -0.611 175.552 175.900 0.437 0.000 1.002 332 Y CA -1.627 56.665 58.100 0.320 0.000 1.039 332 Y CB 0.715 39.299 38.460 0.206 0.000 1.271 332 Y HN 0.071 nan 8.280 nan 0.000 0.467 333 W N 2.503 123.956 121.300 0.254 0.000 2.303 333 W HA 0.569 5.227 4.660 -0.003 0.000 0.334 333 W C -0.343 176.281 176.519 0.175 0.000 1.197 333 W CA -1.437 55.982 57.345 0.122 0.000 1.262 333 W CB 0.905 30.412 29.460 0.078 0.000 1.153 333 W HN 0.283 nan 8.180 nan 0.000 0.596 334 M N 2.814 122.541 119.600 0.213 0.000 2.253 334 M HA 0.352 4.830 4.480 -0.004 0.000 0.314 334 M C -0.932 175.380 176.300 0.019 0.000 1.019 334 M CA -0.075 55.303 55.300 0.129 0.000 0.932 334 M CB 0.981 33.613 32.600 0.054 0.000 1.606 334 M HN 0.373 nan 8.290 nan 0.000 0.430 335 H N 2.257 121.330 119.070 0.005 0.000 2.710 335 H HA 0.480 5.034 4.556 -0.003 0.000 0.361 335 H C -1.610 173.579 175.328 -0.231 0.000 1.175 335 H CA -0.337 55.747 56.048 0.060 0.000 1.206 335 H CB 1.538 31.514 29.762 0.357 0.000 1.750 335 H HN 0.719 nan 8.280 nan 0.000 0.553 336 W N 1.018 122.328 121.300 0.016 0.000 2.739 336 W HA 0.477 5.134 4.660 -0.005 0.000 0.331 336 W C -1.002 175.494 176.519 -0.038 0.000 1.049 336 W CA -0.449 56.885 57.345 -0.019 0.000 1.234 336 W CB 1.658 31.066 29.460 -0.086 0.000 1.404 336 W HN 0.132 nan 8.180 nan 0.000 0.477 337 V N 3.088 123.174 119.914 0.287 0.000 2.709 337 V HA 0.471 4.589 4.120 -0.004 0.000 0.308 337 V C -0.472 175.772 176.094 0.249 0.000 1.062 337 V CA -1.556 60.892 62.300 0.247 0.000 0.901 337 V CB 1.885 33.884 31.823 0.294 0.000 1.003 337 V HN 0.419 nan 8.190 nan 0.000 0.425 338 K N 3.283 123.728 120.400 0.074 0.000 2.182 338 K HA 0.631 4.949 4.320 -0.004 0.000 0.262 338 K C -0.875 175.707 176.600 -0.031 0.000 0.957 338 K CA -0.556 55.632 56.287 -0.164 0.000 0.842 338 K CB 1.794 34.149 32.500 -0.242 0.000 1.099 338 K HN 0.788 nan 8.250 nan 0.000 0.438 339 Q N 3.938 123.695 119.800 -0.072 0.000 2.321 339 Q HA 0.346 4.684 4.340 -0.004 0.000 0.270 339 Q C -1.415 174.570 176.000 -0.025 0.000 1.032 339 Q CA -0.783 55.042 55.803 0.036 0.000 0.784 339 Q CB 1.551 30.405 28.738 0.194 0.000 1.264 339 Q HN 0.578 nan 8.270 nan 0.000 0.448 340 R N 3.408 123.911 120.500 0.005 0.000 2.670 340 R HA 0.494 4.832 4.340 -0.004 0.000 0.289 340 R C -2.481 173.832 176.300 0.021 0.000 0.965 340 R CA -2.127 53.978 56.100 0.008 0.000 0.899 340 R CB 1.536 31.849 30.300 0.022 0.000 1.173 340 R HN 0.512 nan 8.270 nan 0.000 0.456 341 P HA -0.105 nan 4.420 nan 0.000 0.257 341 P C 0.595 177.906 177.300 0.019 0.000 1.162 341 P CA 1.083 64.195 63.100 0.019 0.000 0.762 341 P CB 0.239 31.950 31.700 0.019 0.000 0.753 342 G N 3.076 111.885 108.800 0.015 0.000 2.200 342 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.267 342 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.267 342 G C 0.870 175.781 174.900 0.019 0.000 0.993 342 G CA 0.236 45.344 45.100 0.013 0.000 0.701 342 G HN 0.546 nan 8.290 nan 0.000 0.524 343 R N -0.558 119.957 120.500 0.025 0.000 2.507 343 R HA 0.568 4.906 4.340 -0.004 0.000 0.298 343 R C 1.802 178.127 176.300 0.041 0.000 0.999 343 R CA 0.693 56.814 56.100 0.036 0.000 1.082 343 R CB -0.299 30.028 30.300 0.045 0.000 1.246 343 R HN 2.142 nan 8.270 nan 0.000 0.553 344 G N 1.168 109.984 108.800 0.028 0.000 2.575 344 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.267 344 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.267 344 G C -0.260 174.663 174.900 0.038 0.000 1.264 344 G CA 0.021 45.134 45.100 0.022 0.000 0.935 344 G HN 0.384 nan 8.290 nan 0.000 0.568 345 L N 0.446 121.697 121.223 0.047 0.000 2.331 345 L HA 0.690 5.028 4.340 -0.004 0.000 0.275 345 L C 0.224 177.167 176.870 0.122 0.000 1.022 345 L CA -0.630 54.257 54.840 0.078 0.000 0.812 345 L CB 1.805 43.899 42.059 0.058 0.000 1.257 345 L HN 0.643 nan 8.230 nan 0.000 0.435 346 E N 1.146 121.437 120.200 0.152 0.000 2.246 346 E HA 0.157 4.505 4.350 -0.004 0.000 0.266 346 E C -1.720 175.015 176.600 0.226 0.000 0.880 346 E CA -0.674 55.857 56.400 0.218 0.000 0.762 346 E CB 2.607 32.470 29.700 0.271 0.000 1.180 346 E HN 0.408 nan 8.360 nan 0.000 0.416 347 W N 4.792 126.148 121.300 0.093 0.000 2.287 347 W HA 0.269 4.927 4.660 -0.003 0.000 0.313 347 W C -0.073 176.466 176.519 0.033 0.000 1.267 347 W CA -0.045 57.349 57.345 0.082 0.000 1.201 347 W CB 0.448 29.982 29.460 0.123 0.000 1.196 347 W HN 0.632 nan 8.180 nan 0.000 0.536 348 I N 4.122 124.371 120.570 -0.534 0.000 2.685 348 I HA 0.410 4.578 4.170 -0.004 0.000 0.251 348 I C 1.361 176.957 176.117 -0.868 0.000 1.102 348 I CA 0.808 61.696 61.300 -0.687 0.000 1.442 348 I CB -0.299 37.348 38.000 -0.589 0.000 1.194 348 I HN 0.574 nan 8.210 nan 0.000 0.448 349 G N 0.602 108.579 108.800 -1.371 0.000 2.315 349 G HA2 0.481 4.439 3.960 -0.004 0.000 0.294 349 G HA3 0.481 4.439 3.960 -0.004 0.000 0.294 349 G C -1.729 172.672 174.900 -0.831 0.000 1.300 349 G CA -0.846 43.369 45.100 -1.476 0.000 0.843 349 G HN 0.245 nan 8.290 nan 0.000 0.527 350 R N -1.319 118.835 120.500 -0.578 0.000 2.799 350 R HA 0.888 5.226 4.340 -0.004 0.000 0.270 350 R C -1.377 174.663 176.300 -0.433 0.000 1.010 350 R CA -0.961 54.861 56.100 -0.463 0.000 0.916 350 R CB 1.721 31.609 30.300 -0.687 0.000 1.228 350 R HN 1.078 nan 8.270 nan 0.000 0.469 351 I N 0.755 121.107 120.570 -0.364 0.000 2.619 351 I HA 0.362 4.530 4.170 -0.004 0.000 0.292 351 I C -1.482 174.339 176.117 -0.494 0.000 1.100 351 I CA -0.837 60.240 61.300 -0.372 0.000 1.043 351 I CB 2.352 40.242 38.000 -0.184 0.000 1.239 351 I HN 0.857 nan 8.210 nan 0.000 0.420 352 D N 8.975 128.962 120.400 -0.689 0.000 2.347 352 D HA 0.337 4.975 4.640 -0.004 0.000 0.235 352 D C -1.947 174.135 176.300 -0.363 0.000 1.149 352 D CA -2.471 51.040 54.000 -0.816 0.000 0.850 352 D CB 1.683 41.819 40.800 -1.106 0.000 1.061 352 D HN 0.222 nan 8.370 nan 0.000 0.487 353 P HA -0.079 nan 4.420 nan 0.000 0.223 353 P C 0.963 178.203 177.300 -0.100 0.000 1.151 353 P CA 0.645 63.595 63.100 -0.251 0.000 0.787 353 P CB 0.331 31.596 31.700 -0.726 0.000 0.788 354 N N -0.004 118.667 118.700 -0.048 0.000 2.171 354 N HA -0.109 4.629 4.740 -0.004 0.000 0.184 354 N C 1.602 177.116 175.510 0.006 0.000 1.021 354 N CA 1.818 54.881 53.050 0.023 0.000 0.854 354 N CB -0.290 38.248 38.487 0.084 0.000 0.994 354 N HN 0.073 nan 8.380 nan 0.000 0.426 355 S N -2.506 113.170 115.700 -0.039 0.000 2.505 355 S HA 0.327 4.795 4.470 -0.004 0.000 0.216 355 S C 1.426 175.991 174.600 -0.058 0.000 1.018 355 S CA 0.504 58.680 58.200 -0.040 0.000 0.911 355 S CB 0.390 63.558 63.200 -0.054 0.000 0.818 355 S HN 0.457 nan 8.310 nan 0.000 0.497 356 G N 0.880 109.625 108.800 -0.091 0.000 2.176 356 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.253 356 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.253 356 G C 0.469 175.292 174.900 -0.128 0.000 0.979 356 G CA -0.147 44.904 45.100 -0.082 0.000 0.641 356 G HN 1.176 nan 8.290 nan 0.000 0.530 357 G N 0.711 109.398 108.800 -0.188 0.000 2.313 357 G HA2 0.583 4.541 3.960 -0.004 0.000 0.250 357 G HA3 0.583 4.541 3.960 -0.004 0.000 0.250 357 G C 0.486 175.207 174.900 -0.298 0.000 1.281 357 G CA 1.259 46.230 45.100 -0.216 0.000 0.917 357 G HN 1.385 nan 8.290 nan 0.000 0.501 358 T N -0.319 114.100 114.554 -0.226 0.000 2.942 358 T HA 0.781 5.129 4.350 -0.004 0.000 0.289 358 T C -0.502 174.048 174.700 -0.250 0.000 1.044 358 T CA -1.021 60.888 62.100 -0.319 0.000 1.023 358 T CB 2.544 71.212 68.868 -0.333 0.000 1.123 358 T HN 0.439 nan 8.240 nan 0.000 0.512 359 K N 1.042 121.228 120.400 -0.358 0.000 2.565 359 K HA 0.422 4.740 4.320 -0.004 0.000 0.251 359 K C -1.927 174.510 176.600 -0.271 0.000 0.956 359 K CA -0.631 55.595 56.287 -0.102 0.000 0.809 359 K CB 2.099 34.629 32.500 0.049 0.000 1.267 359 K HN 0.676 nan 8.250 nan 0.000 0.438 360 Y N 0.328 120.627 120.300 -0.001 0.000 2.524 360 Y HA 0.262 4.810 4.550 -0.004 0.000 0.344 360 Y C 0.410 176.363 175.900 0.088 0.000 1.012 360 Y CA -1.113 56.925 58.100 -0.104 0.000 1.068 360 Y CB 1.282 39.718 38.460 -0.039 0.000 1.249 360 Y HN 0.522 nan 8.280 nan 0.000 0.468 361 N N 1.556 120.397 118.700 0.235 0.000 2.475 361 N HA -0.054 4.684 4.740 -0.004 0.000 0.267 361 N C 0.817 176.534 175.510 0.345 0.000 1.169 361 N CA 0.270 53.586 53.050 0.443 0.000 0.947 361 N CB 1.146 39.960 38.487 0.545 0.000 1.061 361 N HN 0.811 nan 8.380 nan 0.000 0.466 362 E N 3.334 123.686 120.200 0.253 0.000 2.171 362 E HA -0.233 4.115 4.350 -0.004 0.000 0.197 362 E C 1.350 177.984 176.600 0.055 0.000 0.997 362 E CA 1.404 57.885 56.400 0.136 0.000 0.810 362 E CB 0.050 29.810 29.700 0.101 0.000 0.738 362 E HN 0.712 nan 8.360 nan 0.000 0.467 363 K N -0.934 119.480 120.400 0.024 0.000 2.209 363 K HA -0.141 4.176 4.320 -0.004 0.000 0.204 363 K C 0.738 177.088 176.600 -0.417 0.000 1.048 363 K CA 1.184 57.347 56.287 -0.206 0.000 0.940 363 K CB -0.089 32.246 32.500 -0.276 0.000 0.729 363 K HN 0.204 nan 8.250 nan 0.000 0.451 364 F N 0.528 120.499 119.950 0.035 0.000 2.695 364 F HA 0.186 4.711 4.527 -0.004 0.000 0.303 364 F C 1.851 177.589 175.800 -0.104 0.000 1.091 364 F CA -0.102 57.899 58.000 0.002 0.000 1.300 364 F CB 0.235 39.267 39.000 0.053 0.000 1.071 364 F HN -0.067 nan 8.300 nan 0.000 0.578 365 K N 0.283 120.662 120.400 -0.034 0.000 2.113 365 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 365 K C 1.446 177.884 176.600 -0.271 0.000 1.047 365 K CA 1.862 57.995 56.287 -0.256 0.000 0.928 365 K CB -0.171 32.249 32.500 -0.133 0.000 0.716 365 K HN 0.112 nan 8.250 nan 0.000 0.446 366 S N -0.421 115.186 115.700 -0.156 0.000 2.577 366 S HA 0.081 4.549 4.470 -0.004 0.000 0.219 366 S C 1.039 175.581 174.600 -0.097 0.000 0.962 366 S CA 0.053 58.177 58.200 -0.127 0.000 0.921 366 S CB 0.433 63.575 63.200 -0.096 0.000 0.789 366 S HN 0.247 nan 8.310 nan 0.000 0.497 367 K N 1.437 121.795 120.400 -0.070 0.000 2.424 367 K HA 0.457 4.775 4.320 -0.004 0.000 0.198 367 K C 0.238 176.829 176.600 -0.015 0.000 1.190 367 K CA 0.366 56.645 56.287 -0.013 0.000 0.935 367 K CB 0.547 33.093 32.500 0.076 0.000 1.087 367 K HN 0.163 nan 8.250 nan 0.000 0.524 368 A N 0.046 122.853 122.820 -0.022 0.000 2.355 368 A HA 0.691 5.009 4.320 -0.004 0.000 0.324 368 A C -1.099 176.462 177.584 -0.038 0.000 1.117 368 A CA -0.566 51.458 52.037 -0.023 0.000 0.785 368 A CB 1.471 20.516 19.000 0.074 0.000 1.254 368 A HN 0.114 nan 8.150 nan 0.000 0.453 369 T N 2.705 117.249 114.554 -0.017 0.000 2.890 369 T HA 0.525 4.873 4.350 -0.004 0.000 0.295 369 T C -0.649 174.048 174.700 -0.004 0.000 0.993 369 T CA -0.187 61.934 62.100 0.034 0.000 0.979 369 T CB 0.536 69.385 68.868 -0.032 0.000 0.967 369 T HN 0.473 nan 8.240 nan 0.000 0.441 370 L N 3.875 125.140 121.223 0.069 0.000 2.307 370 L HA 0.802 5.140 4.340 -0.004 0.000 0.284 370 L C 0.584 177.468 176.870 0.024 0.000 1.023 370 L CA -0.748 54.066 54.840 -0.042 0.000 0.810 370 L CB 1.566 43.539 42.059 -0.144 0.000 1.231 370 L HN 0.792 nan 8.230 nan 0.000 0.423 371 T N -0.209 114.394 114.554 0.080 0.000 2.816 371 T HA 0.772 5.120 4.350 -0.004 0.000 0.299 371 T C -0.596 174.255 174.700 0.252 0.000 1.230 371 T CA -0.767 61.408 62.100 0.125 0.000 1.007 371 T CB 2.068 70.992 68.868 0.093 0.000 1.289 371 T HN 0.470 nan 8.240 nan 0.000 0.508 372 V N -1.768 118.298 119.914 0.254 0.000 3.078 372 V HA 0.889 5.007 4.120 -0.004 0.000 0.311 372 V C -1.715 174.569 176.094 0.317 0.000 1.138 372 V CA -0.986 61.527 62.300 0.355 0.000 1.007 372 V CB 1.968 34.027 31.823 0.393 0.000 1.045 372 V HN 1.098 nan 8.190 nan 0.000 0.432 373 D N 1.042 121.637 120.400 0.325 0.000 2.446 373 D HA 0.415 5.053 4.640 -0.004 0.000 0.251 373 D C 0.747 177.131 176.300 0.139 0.000 1.137 373 D CA -0.409 53.722 54.000 0.218 0.000 0.890 373 D CB 1.695 42.646 40.800 0.251 0.000 1.071 373 D HN 0.615 nan 8.370 nan 0.000 0.528 374 K N 2.643 123.151 120.400 0.180 0.000 2.002 374 K HA -0.076 4.241 4.320 -0.004 0.000 0.209 374 K C -0.866 175.762 176.600 0.046 0.000 1.048 374 K CA 1.297 57.697 56.287 0.187 0.000 0.930 374 K CB -0.630 31.986 32.500 0.192 0.000 0.714 374 K HN 0.381 nan 8.250 nan 0.000 0.438 375 P HA -0.175 nan 4.420 nan 0.000 0.216 375 P C 1.172 178.440 177.300 -0.054 0.000 1.150 375 P CA 1.697 64.794 63.100 -0.004 0.000 0.843 375 P CB 0.021 31.726 31.700 0.008 0.000 0.787 376 S N -3.267 112.386 115.700 -0.078 0.000 2.556 376 S HA 0.127 4.595 4.470 -0.004 0.000 0.216 376 S C 0.643 175.070 174.600 -0.288 0.000 0.970 376 S CA 0.017 58.141 58.200 -0.126 0.000 0.912 376 S CB -0.891 62.272 63.200 -0.062 0.000 0.790 376 S HN -0.024 nan 8.310 nan 0.000 0.504 377 S N 1.290 116.713 115.700 -0.461 0.000 3.524 377 S HA -0.122 4.346 4.470 -0.004 0.000 0.377 377 S C -0.113 173.737 174.600 -1.251 0.000 0.949 377 S CA 0.891 58.379 58.200 -1.188 0.000 1.264 377 S CB -2.203 60.471 63.200 -0.877 0.000 0.918 377 S HN 0.765 nan 8.310 nan 0.000 0.517 378 T N 1.464 115.555 114.554 -0.771 0.000 2.841 378 T HA 0.725 5.073 4.350 -0.004 0.000 0.283 378 T C 0.096 174.658 174.700 -0.230 0.000 1.000 378 T CA -0.015 61.799 62.100 -0.475 0.000 0.977 378 T CB 1.905 70.518 68.868 -0.424 0.000 0.979 378 T HN 0.609 nan 8.240 nan 0.000 0.446 379 A N 2.782 125.554 122.820 -0.079 0.000 2.324 379 A HA 0.831 5.149 4.320 -0.004 0.000 0.330 379 A C -1.497 176.086 177.584 -0.002 0.000 1.165 379 A CA -0.598 51.564 52.037 0.209 0.000 0.813 379 A CB 0.543 19.805 19.000 0.438 0.000 1.197 379 A HN 0.810 nan 8.150 nan 0.000 0.484 380 Y N 0.186 120.649 120.300 0.272 0.000 2.536 380 Y HA 0.669 5.217 4.550 -0.003 0.000 0.347 380 Y C -0.007 175.741 175.900 -0.254 0.000 1.000 380 Y CA -0.660 57.477 58.100 0.062 0.000 1.051 380 Y CB 2.452 40.907 38.460 -0.010 0.000 1.259 380 Y HN 0.692 nan 8.280 nan 0.000 0.468 381 M N 2.824 122.165 119.600 -0.432 0.000 2.151 381 M HA 0.409 4.886 4.480 -0.004 0.000 0.290 381 M C -1.662 174.390 176.300 -0.413 0.000 0.965 381 M CA -0.629 54.222 55.300 -0.748 0.000 0.930 381 M CB 1.513 33.163 32.600 -1.584 0.000 1.560 381 M HN 0.793 nan 8.290 nan 0.000 0.438 382 Q N 4.102 123.742 119.800 -0.267 0.000 2.271 382 Q HA 0.656 4.994 4.340 -0.004 0.000 0.258 382 Q C -1.957 173.925 176.000 -0.197 0.000 0.936 382 Q CA -0.349 55.337 55.803 -0.195 0.000 0.909 382 Q CB 1.533 30.192 28.738 -0.131 0.000 1.253 382 Q HN 0.818 nan 8.270 nan 0.000 0.440 383 L N 3.160 124.269 121.223 -0.190 0.000 2.325 383 L HA 0.581 4.919 4.340 -0.004 0.000 0.281 383 L C -0.485 176.328 176.870 -0.095 0.000 1.004 383 L CA -0.677 54.074 54.840 -0.149 0.000 0.823 383 L CB 1.783 43.718 42.059 -0.206 0.000 1.236 383 L HN 0.770 nan 8.230 nan 0.000 0.415 384 S N 0.124 115.785 115.700 -0.065 0.000 2.704 384 S HA 0.527 4.995 4.470 -0.004 0.000 0.305 384 S C 0.116 174.697 174.600 -0.033 0.000 1.107 384 S CA -0.761 57.408 58.200 -0.051 0.000 0.993 384 S CB 1.690 64.858 63.200 -0.055 0.000 1.110 384 S HN 0.577 nan 8.310 nan 0.000 0.534 385 S N 0.217 115.900 115.700 -0.029 0.000 3.405 385 S HA -0.130 4.338 4.470 -0.004 0.000 0.373 385 S C 0.082 174.677 174.600 -0.008 0.000 0.939 385 S CA 0.134 58.322 58.200 -0.019 0.000 1.295 385 S CB -1.991 61.196 63.200 -0.022 0.000 0.919 385 S HN 0.627 nan 8.310 nan 0.000 0.535 386 L N 1.545 122.765 121.223 -0.005 0.000 2.456 386 L HA 0.434 4.772 4.340 -0.004 0.000 0.272 386 L C 1.211 178.091 176.870 0.017 0.000 1.189 386 L CA 0.256 55.103 54.840 0.011 0.000 0.846 386 L CB 0.544 42.608 42.059 0.007 0.000 1.111 386 L HN 0.634 nan 8.230 nan 0.000 0.475 387 T N -2.622 111.951 114.554 0.032 0.000 2.831 387 T HA 0.232 4.579 4.350 -0.004 0.000 0.287 387 T C 0.977 175.704 174.700 0.045 0.000 1.070 387 T CA -0.108 62.011 62.100 0.030 0.000 1.010 387 T CB 1.492 70.374 68.868 0.023 0.000 1.264 387 T HN 0.579 nan 8.240 nan 0.000 0.532 388 S N -0.053 115.670 115.700 0.039 0.000 2.383 388 S HA -0.194 4.274 4.470 -0.004 0.000 0.229 388 S C 1.703 176.339 174.600 0.059 0.000 1.030 388 S CA 1.844 60.071 58.200 0.045 0.000 1.002 388 S CB -0.954 62.265 63.200 0.033 0.000 0.829 388 S HN 0.803 nan 8.310 nan 0.000 0.467 389 E N 1.406 121.642 120.200 0.059 0.000 2.333 389 E HA -0.094 4.254 4.350 -0.004 0.000 0.198 389 E C 1.091 177.762 176.600 0.119 0.000 1.007 389 E CA 1.179 57.623 56.400 0.073 0.000 0.845 389 E CB -0.305 29.429 29.700 0.057 0.000 0.766 389 E HN 0.612 nan 8.360 nan 0.000 0.507 390 D N -0.659 119.822 120.400 0.135 0.000 2.348 390 D HA 0.023 4.660 4.640 -0.004 0.000 0.211 390 D C -0.137 176.309 176.300 0.244 0.000 0.998 390 D CA 0.232 54.362 54.000 0.217 0.000 0.873 390 D CB 0.172 41.071 40.800 0.166 0.000 0.925 390 D HN -0.042 nan 8.370 nan 0.000 0.524 391 S N 0.800 116.591 115.700 0.151 0.000 2.481 391 S HA 0.458 4.926 4.470 -0.004 0.000 0.282 391 S C 0.275 174.931 174.600 0.094 0.000 1.243 391 S CA -0.303 57.975 58.200 0.130 0.000 1.078 391 S CB 0.996 64.244 63.200 0.080 0.000 0.916 391 S HN 0.328 nan 8.310 nan 0.000 0.495 392 A N 3.253 126.125 122.820 0.087 0.000 2.483 392 A HA 0.643 4.961 4.320 -0.004 0.000 0.294 392 A C -1.386 176.128 177.584 -0.117 0.000 1.077 392 A CA -0.768 51.214 52.037 -0.092 0.000 0.633 392 A CB 0.640 19.444 19.000 -0.327 0.000 1.318 392 A HN 0.510 nan 8.150 nan 0.000 0.455 393 V N 0.727 120.514 119.914 -0.211 0.000 2.394 393 V HA 0.501 4.619 4.120 -0.004 0.000 0.282 393 V C -1.248 174.604 176.094 -0.403 0.000 1.031 393 V CA -0.163 62.012 62.300 -0.209 0.000 0.881 393 V CB 0.616 32.331 31.823 -0.180 0.000 0.982 393 V HN 0.645 nan 8.190 nan 0.000 0.451 394 Y N 4.070 124.268 120.300 -0.171 0.000 2.335 394 Y HA 0.633 5.182 4.550 -0.003 0.000 0.338 394 Y C -0.348 175.466 175.900 -0.143 0.000 0.977 394 Y CA -0.563 57.526 58.100 -0.017 0.000 1.114 394 Y CB 1.348 39.891 38.460 0.139 0.000 1.182 394 Y HN 0.541 nan 8.280 nan 0.000 0.463 395 Y N 1.647 122.133 120.300 0.310 0.000 2.487 395 Y HA 0.575 5.123 4.550 -0.003 0.000 0.337 395 Y C 0.244 176.064 175.900 -0.133 0.000 1.076 395 Y CA -1.444 56.756 58.100 0.167 0.000 1.115 395 Y CB 1.237 39.880 38.460 0.305 0.000 1.235 395 Y HN 0.671 nan 8.280 nan 0.000 0.468 396 c N 0.500 118.938 118.600 -0.271 0.000 2.391 396 c HA 1.012 5.580 4.570 -0.004 0.000 0.339 396 c C -0.152 173.697 174.090 -0.402 0.000 1.205 396 c CA -0.905 54.950 56.329 -0.791 0.000 1.937 396 c CB 0.253 42.093 42.510 -1.115 0.000 2.341 396 c HN 1.011 nan 8.230 nan 0.000 0.516 397 A N 2.645 125.199 122.820 -0.442 0.000 2.459 397 A HA 0.755 5.073 4.320 -0.004 0.000 0.296 397 A C -0.561 176.953 177.584 -0.116 0.000 1.039 397 A CA -0.545 51.180 52.037 -0.521 0.000 0.698 397 A CB 0.972 19.168 19.000 -1.341 0.000 1.261 397 A HN 1.058 nan 8.150 nan 0.000 0.405 398 R N 1.331 121.808 120.500 -0.038 0.000 2.441 398 R HA 0.497 4.834 4.340 -0.004 0.000 0.284 398 R C -1.544 174.889 176.300 0.221 0.000 1.070 398 R CA -0.127 56.046 56.100 0.122 0.000 1.047 398 R CB 0.606 30.884 30.300 -0.036 0.000 1.016 398 R HN 0.779 nan 8.270 nan 0.000 0.477 399 Y N 2.589 123.000 120.300 0.186 0.000 2.373 399 Y HA 0.167 4.715 4.550 -0.004 0.000 0.336 399 Y C -1.078 174.889 175.900 0.112 0.000 0.979 399 Y CA -1.073 57.033 58.100 0.010 0.000 1.080 399 Y CB 1.580 39.965 38.460 -0.126 0.000 1.190 399 Y HN 0.650 nan 8.280 nan 0.000 0.446 400 D N 4.988 125.135 120.400 -0.421 0.000 2.508 400 D HA -0.017 4.620 4.640 -0.004 0.000 0.224 400 D C 0.537 176.425 176.300 -0.686 0.000 1.171 400 D CA 0.314 54.132 54.000 -0.302 0.000 1.006 400 D CB -0.184 40.538 40.800 -0.129 0.000 1.073 400 D HN 0.689 nan 8.370 nan 0.000 0.513 401 Y N 2.734 122.605 120.300 -0.716 0.000 2.145 401 Y HA -0.222 4.326 4.550 -0.003 0.000 0.286 401 Y C 0.782 176.184 175.900 -0.829 0.000 1.145 401 Y CA 1.710 59.276 58.100 -0.890 0.000 1.148 401 Y CB -0.129 37.303 38.460 -1.713 0.000 0.981 401 Y HN 0.378 nan 8.280 nan 0.000 0.507 402 Y N -0.566 119.424 120.300 -0.517 0.000 2.511 402 Y HA 0.211 4.759 4.550 -0.004 0.000 0.279 402 Y C 1.840 177.505 175.900 -0.391 0.000 1.157 402 Y CA 0.280 58.114 58.100 -0.443 0.000 1.300 402 Y CB -0.369 37.915 38.460 -0.293 0.000 1.052 402 Y HN 0.127 nan 8.280 nan 0.000 0.529 403 G N -1.211 107.403 108.800 -0.309 0.000 2.930 403 G HA2 0.058 4.016 3.960 -0.004 0.000 0.209 403 G HA3 0.058 4.016 3.960 -0.004 0.000 0.209 403 G C 0.879 175.537 174.900 -0.403 0.000 2.018 403 G CA 0.003 44.939 45.100 -0.274 0.000 0.751 403 G HN 0.069 nan 8.290 nan 0.000 0.770 404 S N 0.544 115.896 115.700 -0.580 0.000 2.572 404 S HA 0.321 4.788 4.470 -0.004 0.000 0.228 404 S C 0.790 174.825 174.600 -0.942 0.000 0.963 404 S CA 0.551 58.300 58.200 -0.752 0.000 0.939 404 S CB 0.258 62.967 63.200 -0.818 0.000 0.804 404 S HN 0.600 nan 8.310 nan 0.000 0.480 405 S N 1.530 116.663 115.700 -0.944 0.000 3.682 405 S HA -0.171 4.297 4.470 -0.004 0.000 0.354 405 S C -0.486 173.631 174.600 -0.805 0.000 1.034 405 S CA 0.828 58.480 58.200 -0.914 0.000 1.084 405 S CB -1.897 61.044 63.200 -0.432 0.000 0.903 405 S HN 0.725 nan 8.310 nan 0.000 0.470 406 Y N -2.611 117.305 120.300 -0.640 0.000 2.562 406 Y HA 0.810 5.358 4.550 -0.004 0.000 0.343 406 Y C -0.152 175.503 175.900 -0.409 0.000 1.025 406 Y CA -2.610 55.289 58.100 -0.335 0.000 1.082 406 Y CB 0.383 38.772 38.460 -0.120 0.000 1.264 406 Y HN 0.007 nan 8.280 nan 0.000 0.478 407 F N 2.551 122.655 119.950 0.256 0.000 2.541 407 F HA 0.184 4.709 4.527 -0.004 0.000 0.351 407 F C 0.794 176.704 175.800 0.183 0.000 1.209 407 F CA -0.760 57.356 58.000 0.194 0.000 1.277 407 F CB -0.193 38.935 39.000 0.213 0.000 1.632 407 F HN 0.644 nan 8.300 nan 0.000 0.619 408 D N 0.439 120.938 120.400 0.165 0.000 2.077 408 D HA -0.188 4.450 4.640 -0.004 0.000 0.196 408 D C -0.022 176.141 176.300 -0.228 0.000 0.986 408 D CA 1.418 55.319 54.000 -0.165 0.000 0.829 408 D CB -0.528 40.068 40.800 -0.341 0.000 0.983 408 D HN 0.256 nan 8.370 nan 0.000 0.453 409 Y N -1.099 119.234 120.300 0.055 0.000 2.352 409 Y HA 0.436 4.984 4.550 -0.003 0.000 0.339 409 Y C -0.638 175.299 175.900 0.060 0.000 0.992 409 Y CA -1.075 57.076 58.100 0.085 0.000 1.100 409 Y CB 1.293 39.712 38.460 -0.067 0.000 1.192 409 Y HN -0.110 nan 8.280 nan 0.000 0.458 410 W N 1.375 122.759 121.300 0.141 0.000 2.666 410 W HA 0.672 5.330 4.660 -0.003 0.000 0.334 410 W C 0.405 177.003 176.519 0.131 0.000 1.051 410 W CA -1.184 56.221 57.345 0.101 0.000 1.224 410 W CB 1.440 30.903 29.460 0.005 0.000 1.405 410 W HN 0.691 nan 8.180 nan 0.000 0.513 411 G N 0.877 109.864 108.800 0.313 0.000 2.621 411 G HA2 0.251 4.209 3.960 -0.004 0.000 0.271 411 G HA3 0.251 4.209 3.960 -0.004 0.000 0.271 411 G C 0.120 175.230 174.900 0.350 0.000 1.236 411 G CA -0.352 44.889 45.100 0.235 0.000 0.958 411 G HN 0.532 nan 8.290 nan 0.000 0.512 412 Q N -0.582 119.365 119.800 0.245 0.000 2.432 412 Q HA 0.368 4.706 4.340 -0.004 0.000 0.205 412 Q C 1.157 177.272 176.000 0.191 0.000 0.945 412 Q CA 0.590 56.535 55.803 0.237 0.000 0.924 412 Q CB 0.103 28.924 28.738 0.139 0.000 1.016 412 Q HN 1.282 nan 8.270 nan 0.000 0.503 413 G N -0.152 108.674 108.800 0.043 0.000 2.785 413 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.686 413 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.686 413 G C -0.648 174.180 174.900 -0.121 0.000 1.155 413 G CA -0.514 44.380 45.100 -0.343 0.000 0.760 413 G HN 0.031 nan 8.290 nan 0.000 0.624 414 T N 2.324 116.840 114.554 -0.063 0.000 2.758 414 T HA 0.610 4.958 4.350 -0.004 0.000 0.285 414 T C 0.532 175.265 174.700 0.056 0.000 0.981 414 T CA -0.058 62.067 62.100 0.041 0.000 0.965 414 T CB 1.349 70.284 68.868 0.111 0.000 0.927 414 T HN 0.749 nan 8.240 nan 0.000 0.448 415 T N 3.567 118.147 114.554 0.042 0.000 2.737 415 T HA 0.335 4.683 4.350 -0.004 0.000 0.296 415 T C 0.237 174.993 174.700 0.094 0.000 0.922 415 T CA -0.392 61.742 62.100 0.057 0.000 1.079 415 T CB 0.325 69.214 68.868 0.035 0.000 0.892 415 T HN 0.306 nan 8.240 nan 0.000 0.514 416 V N 4.844 124.850 119.914 0.153 0.000 2.370 416 V HA 0.380 4.498 4.120 -0.004 0.000 0.279 416 V C 0.424 176.586 176.094 0.113 0.000 1.029 416 V CA -0.604 61.781 62.300 0.141 0.000 0.870 416 V CB 1.468 33.414 31.823 0.205 0.000 0.984 416 V HN 0.915 nan 8.190 nan 0.000 0.451 417 T N 4.653 119.251 114.554 0.074 0.000 2.791 417 T HA 0.446 4.794 4.350 -0.004 0.000 0.288 417 T C -0.286 174.444 174.700 0.049 0.000 0.999 417 T CA -0.357 61.778 62.100 0.059 0.000 0.952 417 T CB 1.464 70.358 68.868 0.043 0.000 0.938 417 T HN 0.311 nan 8.240 nan 0.000 0.444 418 V N 3.650 123.595 119.914 0.052 0.000 2.348 418 V HA 0.693 4.811 4.120 -0.004 0.000 0.270 418 V C 0.239 176.352 176.094 0.031 0.000 1.037 418 V CA -0.271 62.052 62.300 0.040 0.000 0.872 418 V CB 0.883 32.733 31.823 0.045 0.000 1.002 418 V HN 0.926 nan 8.190 nan 0.000 0.464 419 S N 3.808 119.522 115.700 0.023 0.000 2.570 419 S HA 0.831 5.298 4.470 -0.004 0.000 0.270 419 S C -0.075 174.533 174.600 0.014 0.000 1.149 419 S CA 0.256 58.468 58.200 0.019 0.000 0.837 419 S CB 1.841 65.053 63.200 0.020 0.000 1.124 419 S HN 1.035 nan 8.310 nan 0.000 0.465 420 S N 0.000 115.707 115.700 0.012 0.000 2.498 420 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 420 S CA 0.000 58.205 58.200 0.009 0.000 1.107 420 S CB 0.000 63.205 63.200 0.008 0.000 0.593 420 S HN 0.000 nan 8.310 nan 0.000 0.517